[6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone

C30H26N2O5 — CID 11752278

About [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone

[6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (PubChem CID 11752278) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• PubChem CID: 11752278
• Molecular Formula: C30H26N2O5
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.18
• IUPAC Name: [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
• SMILES: COc1cc2c(c(OC)c1)C(c1ccc(-c3ccccc3)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C30H26N2O5/c1-36-26-18-24-16-17-31(30(33)23-12-14-25(15-13-23)32(34)35)29(28(24)27(19-26)37-2)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-15,18-19,29H,16-17H2,1-2H3
• InChIKey: VHXIWFCJEIZJBG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 81.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone (CID 11752278) is [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is COc1cc2c(c(OC)c1)C(c1ccc(-c3ccccc3)cc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2.

What is the InChIKey of [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

The InChIKey is VHXIWFCJEIZJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-36-26-18-24-16-17-31(30(33)23-12-14-25(15-13-23)32(34)35)29(28(24)27(19-26)37-2)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-15,18-19,29H,16-17H2,1-2H3.

What are the key properties of [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone?

[6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 494.55 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 11752278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).